1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine

C13H20FN — CID 170144255

IUPAC1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine
SMILESC=C(/C=C\C(F)=C/C)N1CC(C(C)C)C1
InChIInChI=1S/C13H20FN/c1-5-13(14)7-6-11(4)15-8-12(9-15)10(2)3/h5-7,10,12H,4,8-9H2,1-3H3/b7-6-,13-5+
InChIKeyZSPLLSKRIAJEKK-ZQNRWWJISA-N
MW209.31 g/mol
LogP3.52
Rot. Bonds4

About 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine

1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine (PubChem CID 170144255) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine.

Molecular Properties

Compound Name1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine
PubChem CID170144255
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine
SMILESC=C(/C=C\C(F)=C/C)N1CC(C(C)C)C1
InChIInChI=1S/C13H20FN/c1-5-13(14)7-6-11(4)15-8-12(9-15)10(2)3/h5-7,10,12H,4,8-9H2,1-3H3/b7-6-,13-5+
InChIKeyZSPLLSKRIAJEKK-ZQNRWWJISA-N
XLogP3.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine?
The IUPAC name of 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine (CID 170144255) is 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine.
What is the SMILES notation for 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine?
The canonical SMILES for 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine is C=C(/C=C\C(F)=C/C)N1CC(C(C)C)C1.
What is the InChIKey of 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine?
The InChIKey is ZSPLLSKRIAJEKK-ZQNRWWJISA-N. The full InChI is InChI=1S/C13H20FN/c1-5-13(14)7-6-11(4)15-8-12(9-15)10(2)3/h5-7,10,12H,4,8-9H2,1-3H3/b7-6-,13-5+.
What are the key properties of 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine?
1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine has a molecular weight of 209.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-propan-2-ylazetidine is sourced from PubChem (CID 170144255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).